Mechanical properties in metal–organic frameworks: emerging opportunities and challenges for device functionality and technological applications
Some of the most remarkable recent developments in metal–organic framework (MOF)
performance properties can only be rationalized by the mechanical properties endowed by …
performance properties can only be rationalized by the mechanical properties endowed by …
Charting the complete elastic properties of inorganic crystalline compounds
The elastic constant tensor of an inorganic compound provides a complete description of the
response of the material to external stresses in the elastic limit. It thus provides fundamental …
response of the material to external stresses in the elastic limit. It thus provides fundamental …
Elastic Properties of the Solid Electrolyte Li7La3Zr2O12 (LLZO)
The oxide known as LLZO, with nominal composition Li7La3Zr2O12, is a promising solid
electrolyte for Li-based batteries due to its high Li-ion conductivity and chemical stability with …
electrolyte for Li-based batteries due to its high Li-ion conductivity and chemical stability with …
Predicting whether a material is ductile or brittle
In this paper we discuss the various models that have been used to predict whether a
material will tend to be ductile or brittle. The most widely used is the Pugh ratio, G/K, but we …
material will tend to be ductile or brittle. The most widely used is the Pugh ratio, G/K, but we …
Generalization of intrinsic ductile-to-brittle criteria by Pugh and Pettifor for materials with a cubic crystal structure
Two classical criteria, by Pugh and Pettifor, have been widely used by metallurgists to
predict whether a material will be brittle or ductile. A phenomenological correlation by Pugh …
predict whether a material will be brittle or ductile. A phenomenological correlation by Pugh …
Design of refractory multi-principal-element alloys for high-temperature applications
Refractory multi-principal-element alloys (RMPEAs) exhibit high specific strength at elevated
temperatures (T). However, current RMPEAs lack a balance of room-temperature (RT) …
temperatures (T). However, current RMPEAs lack a balance of room-temperature (RT) …
A Statistical Learning Framework for Materials Science: Application to Elastic Moduli of k-nary Inorganic Polycrystalline Compounds
Materials scientists increasingly employ machine or statistical learning (SL) techniques to
accelerate materials discovery and design. Such pursuits benefit from pooling training data …
accelerate materials discovery and design. Such pursuits benefit from pooling training data …
High-Throughput Screening of All-d-Metal Heusler Alloys for Magnetocaloric Applications
Due to their versatile composition and customizable properties, A2BC Heusler alloys have
found applications in magnetic refrigeration, magnetic shape memory effects, permanent …
found applications in magnetic refrigeration, magnetic shape memory effects, permanent …
Simple and accurate model of fracture toughness of solids
Fracture toughness KIC plays an important role in materials design. Along with numerous
experimental methods to measure the fracture toughness of materials, its understanding and …
experimental methods to measure the fracture toughness of materials, its understanding and …
Density functional theory predictions of the mechanical properties of crystalline materials
The mechanical properties of crystalline materials are crucial knowledge for their screening,
design, and exploitation. Density functional theory (DFT), remains one of the most effective …
design, and exploitation. Density functional theory (DFT), remains one of the most effective …